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ALFAAESAR-ZINC01594493

 MMsINC code: MMs00021430
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)CCCCCC(=O)c1ccccc1
InChI:   InChI=1/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.36823  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148501  Sterimol/B1: 2.37389  Sterimol/B2: 2.37697  Sterimol/B3: 3.45192
  Sterimol/B4: 4.36965  Sterimol/L: 17.2137 
 
 Surface and Volume Properties
  Accessible surface: 475.093  Positive charged surface: 297.722  Negative charged surface: 177.371  Volume: 224.625
  Hydrophobic surface: 341.071  Hydrophilic surface: 134.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00021431
ALFAAESAR-ZINC01594493